3D structure for 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine (DB04273)

121938
  -OEChem-10051720323D

24 25  0     0  0  0  0  0  0999 V2000
    1.7573   -2.3980   -0.1155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.1443    0.3924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.5298    0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.4577   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.8912    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.0066   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.5704    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.3560   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -1.4274   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.9675   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7241   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.5865    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    0.2406    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    2.5527   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.1983   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.0149    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.4847    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.8275    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -0.6884   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -1.2430   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4207   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -2.4671    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    3.0254   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.3561    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IADAQXMUWITWNG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ClC1=CC=C2CCCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2

> <INCHI_KEY>
IADAQXMUWITWNG-UHFFFAOYSA-N

> <FORMULA>
C10H11Cl2N

> <MOLECULAR_WEIGHT>
216.107

> <EXACT_MASS>
215.026854771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9723596255677993

> <JCHEM_AVERAGE_POLARIZABILITY>
21.688544128862752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2241411696666664

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.546282995776892

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.82620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine (DB04273)

Structure for 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine (DB04273)